Cu3Mo2O9
Alexandria ALEXAlex-ID: agm003276552 · Space group: Pnma (#62)
Basic Information
Formula
Cu3Mo2O9
Alex-ID
agm003276552
Elements
3
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
803.18
ų
Cell a
6.9054
Å
Cell b
7.7612
Å
Cell c
14.9863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cu3Mo2O9
Cu
12.00 · 21.4%
Mo
8.00 · 14.3%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0296
eV/atom
Formation energy
-1.5120
eV/atom
Corrected total energy
-399.7356
eV
Raw total energy
-346.2051
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
13.9248
Total magnetisation
5.5840
μB
Additional Information
Prototype ID
A2B3C9_9_spg62
Decomposition
MoO3 CuO
Computed at
2022-05-05 03:04:30.760022
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003276552).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003276552
data_agm003276552
_cell_length_a 6.90539
_cell_length_b 7.76123
_cell_length_c 14.98630
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 803.18135
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1 Cu 0.75000 0.78666 0.56530 1.00000
Cu2 Cu 0.75000 0.67891 0.35508 1.00000
Cu3 Cu 0.25000 0.71334 0.06530 1.00000
Cu4 Cu 0.75000 0.28666 0.93470 1.00000
Cu5 Cu 0.75000 0.17891 0.14492 1.00000
Cu6 Cu 0.25000 0.21334 0.43470 1.00000
Cu7 Cu 0.00000 0.00000 0.00000 1.00000
Cu8 Cu 0.25000 0.32109 0.64492 1.00000
Cu9 Cu 0.50000 0.50000 0.50000 1.00000
Cu10 Cu 0.25000 0.82109 0.85508 1.00000
Cu11 Cu 0.00000 0.50000 0.50000 1.00000
Cu12 Cu 0.50000 0.00000 0.00000 1.00000
Mo1 Mo 0.75000 0.22079 0.67154 1.00000
Mo2 Mo 0.75000 0.67789 0.11377 1.00000
Mo3 Mo 0.25000 0.27921 0.17154 1.00000
Mo4 Mo 0.75000 0.17789 0.38623 1.00000
Mo5 Mo 0.25000 0.32211 0.88623 1.00000
Mo6 Mo 0.25000 0.77921 0.32846 1.00000
Mo7 Mo 0.25000 0.82211 0.61377 1.00000
Mo8 Mo 0.75000 0.72079 0.82846 1.00000
O1 O 0.03343 0.72908 0.56011 1.00000
O2 O 0.25000 0.26897 0.77070 1.00000
O3 O 0.75000 0.68208 0.71333 1.00000
O4 O 0.25000 0.91075 0.97808 1.00000
O5 O 0.03389 0.65670 0.35964 1.00000
O6 O 0.46611 0.15670 0.14036 1.00000
O7 O 0.96657 0.27092 0.43989 1.00000
O8 O 0.75000 0.23103 0.27070 1.00000
O9 O 0.03389 0.15670 0.14036 1.00000
O10 O 0.25000 0.48306 0.11349 1.00000
O11 O 0.75000 0.45420 0.09980 1.00000
O12 O 0.25000 0.31792 0.28667 1.00000
O13 O 0.75000 0.01694 0.61349 1.00000
O14 O 0.75000 0.73103 0.22930 1.00000
O15 O 0.25000 0.41075 0.52192 1.00000
O16 O 0.75000 0.08925 0.02192 1.00000
O17 O 0.75000 0.58925 0.47808 1.00000
O18 O 0.75000 0.51694 0.88651 1.00000
O19 O 0.96611 0.84330 0.85964 1.00000
O20 O 0.75000 0.18208 0.78667 1.00000
O21 O 0.25000 0.98306 0.38651 1.00000
O22 O 0.53389 0.84330 0.85964 1.00000
O23 O 0.46657 0.72908 0.56011 1.00000
O24 O 0.53389 0.34330 0.64036 1.00000
O25 O 0.25000 0.81792 0.21333 1.00000
O26 O 0.53343 0.27092 0.43989 1.00000
O27 O 0.53343 0.77092 0.06011 1.00000
O28 O 0.46657 0.22908 0.93989 1.00000
O29 O 0.46611 0.65670 0.35964 1.00000
O30 O 0.75000 0.95420 0.40020 1.00000
O31 O 0.25000 0.76897 0.72930 1.00000
O32 O 0.25000 0.04580 0.59980 1.00000
O33 O 0.96657 0.77092 0.06011 1.00000
O34 O 0.25000 0.54580 0.90020 1.00000
O35 O 0.03343 0.22908 0.93989 1.00000
O36 O 0.96611 0.34330 0.64036 1.00000
